Information card for entry 7246524

Structure parameters

• Formula: C17 H14 F6 N2 O
• Calculated formula: C17 H14 F6 N2 O
• Title of publication: Mechanistic study on the structure–property relationship of flexible organic crystals
• Authors of publication: Zhao, Hongtu; Zhang, Xiunan; Chen, Kui; Wu, Wenbo; Li, Shuyu; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2600 - 2606
• a: 4.9857 ± 0.0008 Å
• b: 10.6861 ± 0.0012 Å
• c: 16.2064 ± 0.0017 Å
• α: 78.81 ± 0.009°
• β: 83.66 ± 0.011°
• γ: 88.872 ± 0.011°
• Cell volume: 841.84 ± 0.19 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No